4-(furan-3-carbonyl)-9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 736560
• 分子式: C22H21NO4S
• 平均质量: 395.47144
• 单一同位素质量: 395.11912916
• SMILES: N1(C(=O)c2cocc2)Cc2c(c(cc(c2)c2ccc(SC)cc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cocc1)c1ccc(cc1)SC
• InChI: InChI=1S/C22H21NO4S/c1-25-20-12-17(15-3-5-19(28-2)6-4-15)11-18-13-23(8-10-27-21(18)20)22(24)16-7-9-26-14-16/h3-7,9,11-12,14H,8,10,13H2,1-2H3
• InChIKey: ROFZSMSLKLNCIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-carbonyl)-9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(furan-3-carbonyl)-9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-furoyl)-9-methoxy-7-[4-(methylthio)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.924532
• LogD (pH = 7.4): 3.924532
• Log P: 3.924532
• 摩尔折射率: 110.9083 cm^3
• 极化性: 43.43267 Å^3
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.51
• LOG S: -4.52
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 2